기본 정보
- 표준 SMILES
FC(F)(F)c1ccccc1CBr- InChIKey
TXVVVEUSVBLDED-UHFFFAOYSA-N- 분자식
- C8H6BrF3
- 평균 분자량
- 239.03 g/mol
- 단동위원소 질량
- 237.96049695
이름 및 식별자
- 우선 이름
- 1-(Bromomethyl)-2-(trifluoromethyl)benzene
- IUPAC
- 1-(bromomethyl)-2-(trifluoromethyl)benzene
- 영어명
- 2-(Trifluoromethyl)benzyl bromide
- 분자식
- C8H6BrF3
- 분자량
- 239.03
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
395-44-8- PubChem CID
- 123057
- DTXSID
DTXSID70192643- EC Number
- 206-901-7
- Nikkaji
- J213.634A
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 144
물리화학적 성질
- 녹는점
- 34 · 34-35 °C
- 끓는 점
- 72 °C · 72 °C (7.5 mmHg)
- 밀도
- 1.571 g/mL · 1.571 g/mL at 25 °C(lit.)
- 굴절률
- 1.496 · 1.496-1.499
- 인화점
- 83 °C · 83 °C
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 물리적 상태
- powder to lump to clear liquid
- 색상
- White or Colorless to Light yellow
- Specific Gravity
- 1.571 · 1.571
- BRN
- 2256977 · 2256977
- InChI
- InChI=1S/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
- InChIKey
- TXVVVEUSVBLDED-UHFFFAOYSA-N
- SMILES
- C1(CBr)=CC=CC=C1C(F)(F)F
- NIST
- 2 · 2-Trifluoromethylbenzyl bromide(395-44-8)
화학적 성질
Colorless to light yellow liqui
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory.
유해성 정보
안전 데이터
- wgk
- 3
- ridadr
- 1760
- HS 번호
- 29039990
- risk_code
- 34
- hazard_code
- C,Xi
- safety_code
- 45-36/37/39-25-26
- 포장분류
- III
- 위험 등급
- 8
- 위험 참고 사항
- Corrosive/Lachrymatory
- Hazard Classifications
- Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
응용 분야
용도2-(Trifluoromethyl)benzyl bromide may be used in chemical synthesis.
제조 방법
A solution of 30 ml of phosphorus tribromide in 60 ml of absolute toluene was added dropwise at 20°-30° C. to a solution of 14 g of o-trifluoromethylbenzyl alcohol in 80 ml of absolute toluene. Subsequently, the reaction mixture was stirred at room temperature for 2 hours, the toluene was distilled under reduced pressure, the residue was dissolved in methylene chloride, treated with water and the mixture was adjusted to pH 8.0 with potassium hydrogen carbonate. The aqueous phase was extracted three times with CH2Cl2 and the organic phases were washed twice with water and once with saturated NaCl solution, dried over Na2 SO4 and evaporated under reduced pressure. 2-(Trifluoromethyl)benzyl bromide was obtained as the residue.
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